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ENAMINE-ZINC06024039

MMsINC code: MMs01649877

Type: Neutral
Formula: C17H22N2O4S3
SMILES:   s1cccc1S(=O)(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)c(cc1)C
InChI:   InChI=1/C17H22N2O4S3/c1-14-8-9-15(18-25(20,21)17-7-6-12-24-17)13-16(14)26(22,23)19-10-4-2-3-5-11-19/h6-9,12-13,18H,2-5,10-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.0583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.571 g/mol  logS: -4.04168  SlogP: 3.42202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169156  Sterimol/B1: 2.11413  Sterimol/B2: 3.29364  Sterimol/B3: 5.99956
  Sterimol/B4: 9.1193  Sterimol/L: 14.3468 
 
 Surface and Volume Properties
  Accessible surface: 605.215  Positive charged surface: 336.126  Negative charged surface: 269.09  Volume: 353.5
  Hydrophobic surface: 486.513  Hydrophilic surface: 118.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.